Vibrational Frequencies calculated at QCISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1396 |
1337 |
199.03 |
|
|
|
| 2 |
A1 |
890 |
853 |
227.14 |
|
|
|
| 3 |
A1 |
637 |
610 |
29.43 |
|
|
|
| 4 |
B1 |
781 |
747 |
16.55 |
|
|
|
| 5 |
B2 |
1867 |
1787 |
530.97 |
|
|
|
| 6 |
B2 |
603 |
577 |
2.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3086.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2955.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.